2-methyl-6-[4-(thian-4-yl)piperazine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 338708
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C15H22N4O2S/c1-17-14(20)3-2-13(16-17)15(21)19-8-6-18(7-9-19)12-4-10-22-11-5-12/h2-3,12H,4-11H2,1H3
• InChIKey: ZWCDMZHNEGATHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(thian-4-yl)piperazine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[4-(thian-4-yl)piperazine-1-carbonyl]pyridazin-3-one
• 别名: 2-methyl-6-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0556612
• LogD (pH = 7.4): -0.32364255
• Log P: 0.22656192
• 摩尔折射率: 89.2478 cm^3
• 极化性: 33.68598 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.13
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2